1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid

C14H14N2O4 — CID 82488960

IUPAC1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid
SMILESCc1cc2c(cc1-c1c(C(=O)O)cnn1C)OCCO2
InChIInChI=1S/C14H14N2O4/c1-8-5-11-12(20-4-3-19-11)6-9(8)13-10(14(17)18)7-15-16(13)2/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyGCOVMSIWGYSQRX-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.86
Rot. Bonds2

About 1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid

1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid (PubChem CID 82488960) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid
PubChem CID82488960
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid
SMILESCc1cc2c(cc1-c1c(C(=O)O)cnn1C)OCCO2
InChIInChI=1S/C14H14N2O4/c1-8-5-11-12(20-4-3-19-11)6-9(8)13-10(14(17)18)7-15-16(13)2/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyGCOVMSIWGYSQRX-UHFFFAOYSA-N
XLogP1.86
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid (CID 82488960) is 1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid is Cc1cc2c(cc1-c1c(C(=O)O)cnn1C)OCCO2.
What is the InChIKey of 1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid?
The InChIKey is GCOVMSIWGYSQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8-5-11-12(20-4-3-19-11)6-9(8)13-10(14(17)18)7-15-16(13)2/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid?
1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82488960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).